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{
"id": "mp-2283",
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{
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{
"id": "mp-1233609",
"created_at": "2022-09-04T14:46:52.292144Z",
"structure_string": "Ca1 La2 Co2 Sb2 Pb2 O12\n1.0\n5.971415 0.197902 0.166087\n0.212176 6.326478 0.196112\n0.219051 0.260127 8.914418\nCa La Co Sb Pb O\n1 2 2 2 2 12\ndirect\n0.815271 0.765203 0.127340 Ca\n0.530236 0.417047 0.745471 La\n0.044499 0.131075 0.325923 La\n0.999570 0.589954 0.518366 Co\n0.380428 0.942864 0.948288 Co\n0.027944 0.425374 0.934332 Sb\n0.528095 0.981321 0.513976 Sb\n0.355333 0.599918 0.253644 Pb\n0.976906 0.945514 0.745942 Pb\n0.687848 0.957514 0.313678 O\n0.124064 0.493626 0.719393 O\n0.394117 0.032471 0.722304 O\n0.995169 0.508522 0.307113 O\n0.250691 0.817841 0.462302 O\n0.582150 0.692789 0.937814 O\n0.791080 0.157625 0.565836 O\n0.308753 0.259417 0.974827 O\n0.352063 0.245768 0.446572 O\n0.816600 0.211889 0.899124 O\n0.697630 0.706217 0.588411 O\n0.162981 0.888882 0.124343 O\n",
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"elements": [
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"formula_full": "Ca1 La2 Co2 Sb2 Pb2 O12",
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{
"id": "mp-1207587",
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"structure_string": "Zn8 Hg8 H12 S8 O40\n1.0\n6.526232 0.000000 0.000000\n0.000000 11.130487 0.000000\n0.000000 0.000000 13.521184\nZn Hg H S O\n8 8 12 8 40\ndirect\n0.495574 0.159132 0.132767 Zn\n0.504426 0.840868 0.867233 Zn\n0.504426 0.840868 0.632767 Zn\n0.504426 0.659132 0.367233 Zn\n0.495574 0.159132 0.367233 Zn\n0.495574 0.340868 0.632767 Zn\n0.495574 0.340868 0.867233 Zn\n0.504426 0.659132 0.132767 Zn\n0.710296 0.411616 0.250000 Hg\n0.289704 0.588384 0.750000 Hg\n0.289704 0.911616 0.250000 Hg\n0.710296 0.088384 0.750000 Hg\n0.005223 0.162611 0.250000 Hg\n0.994777 0.837389 0.750000 Hg\n0.994777 0.662611 0.250000 Hg\n0.005223 0.337389 0.750000 Hg\n0.248243 0.807516 0.050253 H\n0.751757 0.192484 0.949747 H\n0.751757 0.192484 0.550253 H\n0.751757 0.307516 0.449747 H\n0.248243 0.807516 0.449747 H\n0.248243 0.692484 0.550253 H\n0.248243 0.692484 0.949747 H\n0.751757 0.307516 0.050253 H\n0.747529 0.250000 0.000000 H\n0.252471 0.750000 0.000000 H\n0.252471 0.750000 0.500000 H\n0.747529 0.250000 0.500000 H\n0.251862 0.409579 0.077759 S\n0.748138 0.590421 0.922241 S\n0.748138 0.590421 0.577759 S\n0.748138 0.909579 0.422241 S\n0.251862 0.409579 0.422241 S\n0.251862 0.090421 0.577759 S\n0.251862 0.090421 0.922241 S\n0.748138 0.909579 0.077759 S\n0.704653 0.222865 0.250000 O\n0.295347 0.777135 0.750000 O\n0.295347 0.722865 0.250000 O\n0.704653 0.277135 0.750000 O\n0.282443 0.098939 0.031494 O\n0.717557 0.901061 0.968506 O\n0.717557 0.901061 0.531494 O\n0.717557 0.598939 0.468506 O\n0.282443 0.098939 0.468506 O\n0.282443 0.401061 0.531494 O\n0.282443 0.401061 0.968506 O\n0.717557 0.598939 0.031494 O\n0.280540 0.537480 0.110744 O\n0.719460 0.462520 0.889256 O\n0.719460 0.462520 0.610744 O\n0.719460 0.037480 0.389256 O\n0.280540 0.537480 0.389256 O\n0.280540 0.962520 0.610744 O\n0.280540 0.962520 0.889256 O\n0.719460 0.037480 0.110744 O\n0.048187 0.368906 0.107671 O\n0.951813 0.631094 0.892329 O\n0.951813 0.631094 0.607671 O\n0.951813 0.868906 0.392329 O\n0.048187 0.368906 0.392329 O\n0.048187 0.131094 0.607671 O\n0.048187 0.131094 0.892329 O\n0.951813 0.868906 0.107671 O\n0.415544 0.335610 0.129147 O\n0.584456 0.664390 0.870853 O\n0.584456 0.664390 0.629147 O\n0.584456 0.835610 0.370853 O\n0.415544 0.335610 0.370853 O\n0.415544 0.164390 0.629147 O\n0.415544 0.164390 0.870853 O\n0.584456 0.835610 0.129147 O\n0.309285 0.100561 0.250000 O\n0.690715 0.899439 0.750000 O\n0.690715 0.600561 0.250000 O\n0.309285 0.399439 0.750000 O\n",
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"elements": [
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"H",
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"O"
],
"chemical_system": "H-Hg-O-S-Zn",
"density": 5.133846696205094,
"density_atomic": 0.07737883634192332,
"volume": 982.1807046072588,
"volume_molar": 7.782671651185384,
"formula_full": "Zn8 Hg8 H12 S8 O40",
"formula_reduced": "Zn2Hg2H3(SO5)2",
"formula_anonymous": "A2B2C2D3E10",
"energy": -374.6493547,
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"updated_at": "2021-11-28T01:37:40.256000Z",
"spacegroup": 57
},
{
"id": "mp-559643",
"created_at": "2022-09-04T14:46:53.170545Z",
"structure_string": "Rb4 Mn2 P4 S12\n1.0\n12.585760 0.000000 0.000000\n0.000000 6.183051 0.000000\n0.000000 5.121379 7.684523\nRb Mn P S\n4 2 4 12\ndirect\n0.326232 0.203636 0.525414 Rb\n0.673768 0.796364 0.474586 Rb\n0.826232 0.796364 0.974586 Rb\n0.173768 0.203636 0.025414 Rb\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.460247 0.845307 0.123768 P\n0.039753 0.845307 0.623768 P\n0.960247 0.154693 0.376232 P\n0.539753 0.154693 0.876232 P\n0.075122 0.033923 0.740285 S\n0.664562 0.278202 0.952527 S\n0.068062 0.448776 0.253202 S\n0.924878 0.966077 0.259715 S\n0.424878 0.033923 0.240285 S\n0.335438 0.721798 0.047473 S\n0.431938 0.448776 0.753202 S\n0.568062 0.551224 0.246798 S\n0.575122 0.966077 0.759715 S\n0.164562 0.721798 0.547473 S\n0.931938 0.551224 0.746798 S\n0.835438 0.278202 0.452527 S\n",
"nsites": 22,
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"elements": [
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],
"chemical_system": "Mn-P-Rb-S",
"density": 2.66693334002896,
"density_atomic": 0.03678946662403788,
"volume": 597.9972535297757,
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"formula_full": "Rb4 Mn2 P4 S12",
"formula_reduced": "Rb2Mn(PS3)2",
"formula_anonymous": "AB2C2D6",
"energy": -115.39986918,
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"updated_at": "2021-11-28T01:37:43.529000Z",
"spacegroup": 14
},
{
"id": "mp-1223925",
"created_at": "2022-09-04T14:46:52.308369Z",
"structure_string": "Ho2 Fe2 Ru2\n1.0\n-2.544098 2.673513 3.594728\n2.544098 -2.673513 3.594728\n2.544098 2.673513 -3.594728\nHo Fe Ru\n2 2 2\ndirect\n0.372358 0.122358 0.250000 Ho\n0.627642 0.877642 0.750000 Ho\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Ru\n0.000000 0.500000 0.500000 Ru\n",
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"spacegroup": 74
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{
"id": "mp-1096609",
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"structure_string": "Sc2 Tl1 Cr1\n1.0\n-5.707331 6.304882 8.953817\n5.707331 -6.304882 8.953817\n5.707331 6.304882 -8.953817\nSc Tl Cr\n2 1 1\ndirect\n0.000000 0.250512 0.250512 Sc\n0.000000 0.749488 0.749488 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Cr\n",
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{
"id": "mp-765197",
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"structure_string": "Li10 V6 P16 O58\n1.0\n-9.809485 0.000000 0.000000\n4.900402 8.517113 0.000000\n-0.001110 -0.007521 -13.943752\nLi V P O\n10 6 16 58\ndirect\n0.688750 0.914034 0.942096 Li\n0.227314 0.905291 0.438285 Li\n0.333937 0.664685 0.118568 Li\n0.085050 0.773594 0.939870 Li\n0.224298 0.315373 0.942469 Li\n0.904718 0.677683 0.557481 Li\n0.092386 0.323061 0.436389 Li\n0.773728 0.088517 0.558870 Li\n0.321804 0.228341 0.558895 Li\n0.324205 0.096265 0.062146 Li\n0.998948 0.565720 0.752410 V\n0.996345 0.429947 0.245057 V\n0.576548 0.573304 0.251288 V\n0.436801 0.436440 0.749735 V\n0.569517 0.001117 0.749296 V\n0.433222 0.000008 0.253222 V\n0.680856 0.910557 0.157957 P\n0.685368 0.769908 0.656110 P\n0.231558 0.911429 0.658862 P\n0.334594 0.667783 0.873374 P\n0.332071 0.663039 0.373444 P\n0.090722 0.771275 0.156623 P\n0.915182 0.681177 0.340470 P\n0.231362 0.320924 0.157876 P\n0.769154 0.685203 0.843668 P\n0.088062 0.320719 0.657153 P\n0.914617 0.230720 0.842138 P\n0.667524 0.333629 0.627044 P\n0.662281 0.331918 0.126575 P\n0.770381 0.086484 0.342557 P\n0.318933 0.233518 0.341944 P\n0.321041 0.089479 0.841786 P\n0.758680 0.004409 0.433819 O\n0.663485 0.915224 0.658642 O\n0.755355 0.762878 0.930789 O\n0.660551 0.742258 0.166149 O\n0.513318 0.886645 0.174930 O\n0.486665 0.812700 0.834788 O\n0.381710 0.901500 0.677019 O\n0.241534 0.002239 0.931842 O\n0.257836 0.920825 0.161702 O\n0.478892 0.662778 0.325289 O\n0.522890 0.617726 0.677177 O\n0.327410 0.812967 0.335497 O\n0.332718 0.662242 0.981214 O\n0.334150 0.661872 0.480085 O\n0.186447 0.672850 0.835224 O\n0.378784 0.485403 0.172957 O\n0.330417 0.513629 0.832034 O\n0.083697 0.745804 0.660548 O\n0.003045 0.791098 0.249001 O\n0.000792 0.760966 0.430881 O\n0.008668 0.763642 0.066114 O\n0.115265 0.628147 0.174210 O\n0.182398 0.511936 0.332310 O\n0.914853 0.663620 0.841208 O\n0.101001 0.479979 0.675908 O\n0.254843 0.337190 0.661507 O\n0.790351 0.790606 0.750045 O\n0.764796 0.757591 0.569216 O\n0.240807 0.243602 0.432298 O\n0.747665 0.660528 0.336784 O\n0.906451 0.522901 0.325477 O\n0.086525 0.340940 0.158918 O\n0.811747 0.485935 0.667144 O\n0.903028 0.381244 0.824269 O\n0.006932 0.238385 0.927758 O\n0.003922 0.242865 0.565908 O\n0.994349 0.206949 0.745756 O\n0.916268 0.252181 0.338563 O\n0.659768 0.479036 0.175400 O\n0.617715 0.522568 0.822077 O\n0.812267 0.335669 0.170915 O\n0.661076 0.338490 0.020505 O\n0.658469 0.331292 0.520303 O\n0.673615 0.186605 0.666877 O\n0.477220 0.382992 0.323346 O\n0.511900 0.328970 0.670695 O\n0.746251 0.084521 0.839564 O\n0.788999 0.999083 0.249682 O\n0.755325 0.991348 0.067467 O\n0.618243 0.095461 0.321367 O\n0.512467 0.183933 0.166365 O\n0.480331 0.102255 0.823461 O\n0.336840 0.255321 0.839003 O\n0.244047 0.241463 0.069125 O\n0.210628 0.211676 0.249947 O\n0.334528 0.084380 0.342785 O\n0.242191 0.999733 0.568588 O\n0.209317 0.000013 0.750162 O\n",
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"elements": [
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],
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"density": 2.5636957324138767,
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"volume": 1164.979455445059,
"volume_molar": 7.795189181331438,
"formula_full": "Li10 V6 P16 O58",
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"energy": -682.45707614,
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"updated_at": "2021-11-28T01:37:43.010000Z",
"spacegroup": 1
},
{
"id": "mp-22796",
"created_at": "2022-09-04T14:46:54.486907Z",
"structure_string": "Eu2 V2 O8\n1.0\n-3.697738 3.697738 3.244071\n3.697738 -3.697738 3.244071\n3.697738 3.697738 -3.244071\nEu V O\n2 2 8\ndirect\n0.500000 0.500000 0.000000 Eu\n0.750000 0.250000 0.500000 Eu\n0.250000 0.750000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.829320 0.010990 0.181670 O\n0.897650 0.579320 0.318330 O\n0.260990 0.579320 0.681670 O\n0.829320 0.647650 0.818330 O\n0.352350 0.170680 0.181670 O\n0.420680 0.739010 0.318330 O\n0.420680 0.102350 0.681670 O\n0.989010 0.170680 0.818330 O\n",
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{
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"structure_string": "Sb8 P12 O48\n1.0\n8.871309 0.000000 0.000000\n0.000000 8.544703 0.000000\n0.000000 8.300693 12.103892\nSb P O\n8 12 48\ndirect\n0.033265 0.637176 0.614161 Sb\n0.030525 0.865119 0.883517 Sb\n0.466735 0.637176 0.114161 Sb\n0.969475 0.134881 0.116483 Sb\n0.530525 0.134881 0.616483 Sb\n0.966735 0.362824 0.385839 Sb\n0.533265 0.362824 0.885839 Sb\n0.469475 0.865119 0.383517 Sb\n0.116526 0.750294 0.353113 P\n0.618022 0.526850 0.353202 P\n0.381978 0.473150 0.646798 P\n0.257005 0.042090 0.995611 P\n0.883474 0.249706 0.646887 P\n0.757005 0.957910 0.504389 P\n0.881978 0.526850 0.853202 P\n0.742995 0.957910 0.004389 P\n0.242995 0.042090 0.495611 P\n0.616526 0.249706 0.146887 P\n0.118022 0.473150 0.146798 P\n0.383474 0.750294 0.853113 P\n0.223448 0.493980 0.686065 O\n0.904984 0.349070 0.520304 O\n0.065718 0.610269 0.322675 O\n0.664790 0.762763 0.048385 O\n0.807158 0.957917 0.101680 O\n0.861141 0.992243 0.918345 O\n0.480046 0.931309 0.789100 O\n0.934282 0.389731 0.677325 O\n0.011991 0.379302 0.249224 O\n0.374628 0.337664 0.609070 O\n0.213982 0.781466 0.826485 O\n0.556964 0.329057 0.442765 O\n0.404984 0.650930 0.979696 O\n0.192842 0.042083 0.898320 O\n0.519954 0.068691 0.210900 O\n0.835210 0.762763 0.548385 O\n0.488009 0.379302 0.749224 O\n0.307158 0.042083 0.398320 O\n0.164790 0.237237 0.451615 O\n0.565718 0.389731 0.177325 O\n0.335210 0.237237 0.951615 O\n0.786018 0.218534 0.173515 O\n0.713982 0.218534 0.673515 O\n0.361141 0.007757 0.581655 O\n0.276552 0.493980 0.186065 O\n0.511991 0.620698 0.250776 O\n0.980046 0.068691 0.710900 O\n0.138859 0.007757 0.081655 O\n0.776552 0.506020 0.313935 O\n0.443036 0.670943 0.557235 O\n0.286018 0.781466 0.326485 O\n0.625372 0.662336 0.390930 O\n0.638859 0.992243 0.418345 O\n0.988009 0.620698 0.750776 O\n0.019954 0.931309 0.289100 O\n0.943036 0.329057 0.942765 O\n0.723448 0.506020 0.813935 O\n0.095016 0.650930 0.479696 O\n0.378772 0.885898 0.061147 O\n0.692842 0.957917 0.601680 O\n0.434282 0.610269 0.822675 O\n0.595016 0.349070 0.020304 O\n0.874628 0.662336 0.890930 O\n0.621228 0.114102 0.938853 O\n0.125372 0.337664 0.109070 O\n0.056964 0.670943 0.057235 O\n0.121228 0.885898 0.561147 O\n0.878772 0.114102 0.438853 O\n",
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"formula_full": "Sb8 P12 O48",
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},
{
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"structure_string": "Mn3 Co3 Sb2 O16\n1.0\n-5.830813 0.000000 0.000000\n2.882145 5.083803 0.000000\n-0.017371 -0.088398 -9.274670\nMn Co Sb O\n3 3 2 16\ndirect\n0.337194 0.171277 0.212531 Mn\n0.170050 0.337485 0.714072 Mn\n0.170905 0.832082 0.713372 Mn\n0.833195 0.176218 0.215492 Co\n0.829028 0.669566 0.206904 Co\n0.667153 0.833920 0.709299 Co\n0.671935 0.334016 0.489668 Sb\n0.337122 0.671395 0.991991 Sb\n0.838002 0.166631 0.601539 O\n0.963865 0.466615 0.336298 O\n0.663047 0.316303 0.108746 O\n0.000383 0.016874 0.307131 O\n0.011803 0.007124 0.810602 O\n0.840449 0.671090 0.598016 O\n0.521542 0.037057 0.333574 O\n0.513688 0.471885 0.340329 O\n0.675825 0.845001 0.099407 O\n0.330520 0.162209 0.601464 O\n0.471138 0.509796 0.840932 O\n0.469569 0.960355 0.839576 O\n0.316639 0.655551 0.606494 O\n0.164185 0.329389 0.100789 O\n0.035835 0.519989 0.835394 O\n0.166928 0.837973 0.102097 O\n",
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}